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	hartrees
Energy at 0K	-1428.540953
Energy at 298.15K	-1428.542053
HF Energy	-1428.540953
Nuclear repulsion energy	262.996546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	496	470	2.10
2	A₁	349	331	0.09
3	E	660	625	78.78
3	E	659	624	79.01
4	E	256	243	0.39
4	E	256	242	0.38

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.572
Cl2	0.000	1.677	-0.078
Cl3	1.452	-0.838	-0.078
Cl4	-1.452	-0.838	-0.078

	N1	Cl2	Cl3	Cl4
N1		1.7985	1.7985	1.7985
Cl2	1.7985		2.9045	2.9045
Cl3	1.7985	2.9045		2.9045
Cl4	1.7985	2.9045	2.9045

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	N1	Cl3	107.699		Cl2	N1	Cl4	107.699
Cl3	N1	Cl4	107.699

All results from a given calculation for NCl₃ (nitrogen trichloride)

using model chemistry: M06-2X/3-21G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	N	-0.390
2	Cl	0.130
3	Cl	0.130
4	Cl	0.130

	x	y	z	Total
	0.000	0.000	-0.809	0.809
CHELPG
AIM
ESP

	x	y	z
x	7.244	0.000	0.000
y	0.000	7.247	-0.000
z	0.000	-0.000	2.904

<r²>	172.550
(<r²>)^1/2	13.136

All results from a given calculation for NCl3 (nitrogen trichloride)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for NCl₃ (nitrogen trichloride)